(5Z)-3-butyl-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C21H19ClINO3S — CID 126060749

About (5Z)-3-butyl-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-butyl-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126060749) has the molecular formula C21H19ClINO3S and a molecular weight of 527.81 g/mol. Its IUPAC name is (5Z)-3-butyl-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-butyl-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126060749
• Molecular Formula: C21H19ClINO3S
• Molecular Weight: 527.81 g/mol
• Exact Mass: 526.98
• IUPAC Name: (5Z)-3-butyl-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCCCN1C(=O)S/C(=C\c2ccc(OCc3ccc(I)cc3)c(Cl)c2)C1=O
• InChI: InChI=1S/C21H19ClINO3S/c1-2-3-10-24-20(25)19(28-21(24)26)12-15-6-9-18(17(22)11-15)27-13-14-4-7-16(23)8-5-14/h4-9,11-12H,2-3,10,13H2,1H3/b19-12-
• InChIKey: JCISTLPVMQMYHJ-UNOMPAQXSA-N
• XLogP: 6.36
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.81
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-butyl-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-butyl-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126060749) is (5Z)-3-butyl-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-butyl-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-butyl-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCCCN1C(=O)S/C(=C\c2ccc(OCc3ccc(I)cc3)c(Cl)c2)C1=O.

What is the InChIKey of (5Z)-3-butyl-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is JCISTLPVMQMYHJ-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H19ClINO3S/c1-2-3-10-24-20(25)19(28-21(24)26)12-15-6-9-18(17(22)11-15)27-13-14-4-7-16(23)8-5-14/h4-9,11-12H,2-3,10,13H2,1H3/b19-12-.

What are the key properties of (5Z)-3-butyl-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-butyl-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 527.81 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-butyl-5-[[3-chloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126060749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).